main_MD> Reading input file read_input> Process type: quenching read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions fromtoQuench_97.xyz read_input> Finish reading initial positions read_input> Validating positions read_input> Initializing random number generator read_input> Checking program read_rgl> START READING FILE ../pot.pot read_rgl>> END READING FILE ../pot.pot READ_RGL>> atomic speciesAgAg imet1 4 imet2 4 READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999 read_rgl> PARAMETERS SELECTION FOR IMET1 :: Ag 4 ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999 p :: 10.850000000000000 q :: 3.1800000000000002 ATOMIC RADIUS :: 1.4450000999999999 choice_pot> values: frac = 0.12062503764379931 arete = 4.0870774781009569 choice_pot> mass is== 108.00000000000000 for elem1= read_input> ntipo1 = 97 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 50 main_MD> Size of nv and nvoiz: 97 9700 main_MD> Size of nv and nvoiz: 97 9700 main_MD> Number of time-steps (npas) = 50000 main_MD> Number of CVs (num_cv) = 1 main_MD> Max allowed number of atoms = 2900 main_MD> Max number of atoms = 97 main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance main_MD> collvar_wanted = F main_MD> INPUT AND POTENTIAL FILE READING IS DONE main_MD> THERMALIZATION IS STARTING init> 0.13790123080550035 6.4700624354010625E-002 -5.2236995411045588E-002 initial drift of cluster / NP1 for coalescence init> 0.31613053680251119 0.32962506598113844 0.30083539636854012 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8346534378327240E-003 preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084 preparo> END t=0 TIME STEP force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -3.97819 0.46756 -0.61820 force_rgl> df(natom) 1.40134 0.73261 -0.38197 preparo> THERMALIZATION PROCESS AT 292.70060212639470 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -248.22040962919303 3.6969861774178856 -251.91739580661093 3.7708641809043093E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for quenching main_MD> Now the computation of EXECUTION TIME starts force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.01546 -0.21208 0.96714 force_rgl> df(natom) 1.55309 0.24092 0.66700 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -248.2210274 -251.7077312 3.4867038 -248.2223087 1.7966 300.8240 10.0000 -248.2223285 -251.9845598 3.7622313 -248.2222894 1.7966 301.3281 15.0000 -248.2233371 -252.3987980 4.1754609 -248.2222296 1.7966 300.9409 20.0000 -248.2243020 -252.4981929 4.2738909 -248.2222769 1.7966 301.0618 25.0000 -248.2242341 -251.9877217 3.7634876 -248.2222702 1.7966 300.0444 30.0000 -248.2225587 -251.9469774 3.7244187 -248.2224465 1.7966 301.3894 35.0000 -248.2228358 -252.2569577 4.0341219 -248.2223571 1.7966 301.6705 40.0000 -248.2220782 -252.1262468 3.9041686 -248.2222552 1.7966 300.7833 45.0000 -248.2209989 -251.6259264 3.4049275 -248.2223075 1.7966 301.2161 50.0000 -248.2228066 -252.1382480 3.9154414 -248.2222540 1.7966 300.4371 55.0000 -255.9935390 -255.9935390 0.0000000 -255.9065971 1.4326 3.2095 60.0000 -255.9935390 -255.9935390 0.0000000 -255.9935390 1.4285 0.0000 60.000000000000000 QUENCHING END FOR TPAR